Author Topic: CCSD(T)-pVTZ calculations with BSSE correction  (Read 4963 times)

marcen

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CCSD(T)-pVTZ calculations with BSSE correction
« on: March 29, 2022, 10:33:18 AM »
Hello everyone,

i need some help regarding my singlepoint calculations and hope you can help me out.
i try to perform singlepoint calculations using ccsd(t)-pVTZ with BSSE correction. However, it seems that within the calculation step an I/O-error occurs on a temp-file that actually should be there and accessible...
My control file for this calculation looks like:

$title
$symmetry c1
$user-defined bonds    file=coord
$coord    file=coord
$frag    file=coord
$optimize
 internal   off
 redundant  off
 cartesian  on
 global     off
 basis      off
$atoms
c  1-6,13-18                                                                   \
   basis =c cc-pVTZ                                                            \
   cbas  =c cc-pVTZ                                                            \
   cabs  =c cc-pVTZ                                                            \
   jkbas =c cc-pVTZ
h  7-12,20-24                                                                  \
   basis =h cc-pVTZ                                                            \
   cbas  =h cc-pVTZ                                                            \
   cabs  =h cc-pVTZ                                                            \
   jkbas =h cc-pVTZ
cl 19                                                                          \
   basis =cl cc-pVTZ-F12                                                       \
   cbas  =cl cc-pVTZ-F12                                                       \
   cabs  =cl cc-pVTZ-F12                                                       \
   jkbas =cl cc-pVTZ-F12
$basis    file=basis
$scfmo   file=mos
$closed shells
 a       1-50                                   ( 2 )
$scfiterlimit      400
$scfconv        8
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor   8000 MiB  per_core
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$denconv     0.10000000E-06
$ricc2
  ccsd(t)
$freeze
 implicit core=   17 virt=    0
$cbas    file=auxbasis
$cabs    file=auxbasis
$jkbas    file=auxbasis
$rir12
  ansatz      2
  ccsdapprox  ccsd(f12*)
  no_f12metric
  r12model    B
  comaprox    F+K
  cabs        svd  1.0000E-08
  examp       fixed  noflip
  corrfac     LCG
  cabsingles  on
$lcg
  nlcg    6
  slater  1.4000
$rundimensions
   natoms=24
   nbf(CAO)=657
   nbf(AO)=576
$last step     define




I then run the calculation process using:

jobbsse -gcart 4 -level ccsdf12


So within the calculation step, TURBOMOLE tries to access the temp-files and always throws the error:


++ Starting calculation of 4-idx integrals.++

did not find file:"RIR12_3idx_f+.i.p.A.Re"
 Error while opening file: RIR12_3idx_f+.i.p.A.Re
 ================================== I/O error =================================
 I/O module:    open_da
 last action:   open direct access file RIR12_3idx_f+.i.p.A.Re
 unit:         17
 I/O status:    0
 internal status: used
 internal filename:RIR12_3idx_f+.i.p.A.Re
 file is not yet open
 intended record length:                7358976




So the ccsdf12 step ends abnormally for each bsse calculation and the job ends with this error...
The whole job runs with the SMP module on a cluster node using 48 cores with 8k RAM per core and 2TB scratch space.

So my question is:
Is it just an accessibility-problem since i run the calculations on a cluster system...
or is there a fundamental error in my define and calculation setup.

I hope you can help me out.
Thanks in advance,

Marc
 



 

christof.haettig

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Re: CCSD(T)-pVTZ calculations with BSSE correction
« Reply #1 on: March 24, 2024, 05:15:16 PM »
I suggest that you contact the support or the developers.